CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187346 (101775)

Formula C₃₇H₆₇O₈P

MW 670.91

InChIKey HAFLIWPOKKVYBN-IHBONYPBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 113

Number_Heavy_Atoms 46

Number_Rings 0

Number_Bonds 112

Rotat_Bonds 37

Unbranched_Chain 19

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 10.86

logP 10.6215

PSA 129.17

MR 193.193

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -508.20541

PM7_Total_Energy_ev -7992.47937

PM7_Electronic_Energy_ev -90126.65391

PM7_Dipole_Debye 1.27595

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.562

PM7_LUMO_Energy_ev -0.452

PM7_COSMO_Area_square_ang 697.58

PM7_COSMO_Volue_cubic_ang 943.22

PM7_Electron_Affinity_ev 0.452

PM7_Ionization_Energy_ev 9.562

PM7_Energy_Gap_ev 9.11

PM7_Global_Hardness_ev 4.555

PM7_Global_Softness_ev 0.21953896816684962

PM7_Chemical_Potential_ev -5.007

PM7_Electronigativity_ev 5.007

PM7_Back_Donation_Energy_ev -1.13875

PM7_Electrophilicity_ev 2.75192634467618

OPENEYE_Name [(1~{R})-1-(phosphonooxymethyl)-2-[(~{Z})-tetradec-9-enoyl]oxy-ethyl] (11~{Z},14~{Z})-icosa-11,14-dienoate

SMILES C(=CCCCCC)CC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCC)COP(=O)(O)O

Canonical_SMILES CCCCC/C=CC/C=CCCCCCCCCCC(=O)O[C@@H](COP(=O)(O)O)COC(=O)CCCCCCC/C=CCCCC

InChI 1/C37H67O8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-37(39)45-35(34-44-46(40,41)42)33-43-36(38)31-29-27-25-23-21-14-12-10-8-6-4-2/h10-13,16-17,35H,3-9,14-15,18-34H2,1-2H3,(H2,40,41,42)/f/h40-41H

InChI_3D 1S/C37H67O8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-37(39)45-35(34-44-46(40,41)42)33-43-36(38)31-29-27-25-23-21-14-12-10-8-6-4-2/h10-13,16-17,35H,3-9,14-15,18-34H2,1-2H3,(H2,40,41,42)/b12-10-,13-11-,17-16-/t35-/m1/s1

AuxInfo 1/1/N:10,9,19,18,26,22,20,14,12,5,3,6,1,15,11,2,4,13,21,27,23,31,28,34,32,33,29,30,24,25,16,17,35,36,37,7,8,38,39,40,41,42,43,45,44,46/E:(40,41,42)/F:10,9,19,18,26,22,20,14,12,5,3,6,1,15,11,2,4,13,21,27,23,31,28,34,32,33,29,30,24,25,16,17,35,36,37,7,8,38,39,41,42,40,43,45,44,46/E:(40,41)/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;s1s2;s3;s4;s5;s6;s7;s8;s9;s10;s12;s13;s14s18;s15;s16;s17;s19s20;s21;s23;s24;s25;s27;s28s29;s30;s31s33;;;s35s36;d7;d8;;;;s7s35;s8s37;s36;d40s41s42s45;s1;s2;s3;s4;s5;s6;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s41;s42;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;11,12.7321,0;11.866,12.2321,0;11.866,4.2321,0;9.5,2.5981,0;11,16.7321,0;2,-5.1962,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;11,13.7321,0;11.866,11.2321,0;11.866,5.2321,0;8.5,2.5981,0;11,15.7321,0;1.5,-4.3301,0;.5,-2.5981,0;1.5,2.5981,0;11,14.7321,0;11.866,10.2321,0;11.866,6.2321,0;7.5,2.5981,0;1,-3.4641,0;2.5,2.5981,0;11.866,9.2321,0;11.866,7.2321,0;6.5,2.5981,0;3.5,2.5981,0;11.866,8.2321,0;5.5,2.5981,0;4.5,2.5981,0;11,2.7321,0;11,.7321,0;11,1.7321,0;12.732,3.7321,0;10,3.4641,0;11,-2.2679,0;12,-1.2679,0;10,-1.2679,0;11,3.7321,0;10,1.7321,0;11,-.2679,0;11,-1.2679,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;10.567,12.4821,0;12.299,12.4821,0;11.5,16.7321,0;10.5,16.7321,0;11,17.2321,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;11.5,13.7321,0;10.5,13.7321,0;11.366,11.2321,0;12.366,11.2321,0;12.366,5.2321,0;11.366,5.2321,0;8.5,3.0981,0;8.5,2.0981,0;10.5,15.7321,0;11.5,15.7321,0;1.933,-4.0801,0;1.067,-4.5801,0;.067,-2.8481,0;.933,-2.3481,0;1.5,2.0981,0;1.5,3.0981,0;11.5,14.7321,0;10.5,14.7321,0;11.366,10.2321,0;12.366,10.2321,0;12.366,6.2321,0;11.366,6.2321,0;7.5,3.0981,0;7.5,2.0981,0;1.433,-3.2141,0;.567,-3.7141,0;2.5,2.0981,0;2.5,3.0981,0;11.366,9.2321,0;12.366,9.2321,0;12.366,7.2321,0;11.366,7.2321,0;6.5,3.0981,0;6.5,2.0981,0;3.5,2.0981,0;3.5,3.0981,0;11.366,8.2321,0;12.366,8.2321,0;5.5,3.0981,0;5.5,2.0981,0;4.5,2.0981,0;4.5,3.0981,0;11.5,2.7321,0;10.5,2.7321,0;10.5,.7321,0;11.5,.7321,0;11.5,1.7321,0;12.25,-1.701,0;9.75,-.8349,0;

Duplicates ChEBI187346

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187346.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187346.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187346.sdf

Formula	C₃₇H₆₇O₈P
MW	670.91
InChIKey	HAFLIWPOKKVYBN-IHBONYPBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	113
Number_Heavy_Atoms	46
Number_Rings	0
Number_Bonds	112
Rotat_Bonds	37
Unbranched_Chain	19
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	10.86
logP	10.6215
PSA	129.17
MR	193.193
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-508.20541
PM7_Total_Energy_ev	-7992.47937
PM7_Electronic_Energy_ev	-90126.65391
PM7_Dipole_Debye	1.27595
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.562
PM7_LUMO_Energy_ev	-0.452
PM7_COSMO_Area_square_ang	697.58
PM7_COSMO_Volue_cubic_ang	943.22
PM7_Electron_Affinity_ev	0.452
PM7_Ionization_Energy_ev	9.562
PM7_Energy_Gap_ev	9.11
PM7_Global_Hardness_ev	4.555
PM7_Global_Softness_ev	0.21953896816684962
PM7_Chemical_Potential_ev	-5.007
PM7_Electronigativity_ev	5.007
PM7_Back_Donation_Energy_ev	-1.13875
PM7_Electrophilicity_ev	2.75192634467618
OPENEYE_Name	[(1~{R})-1-(phosphonooxymethyl)-2-[(~{Z})-tetradec-9-enoyl]oxy-ethyl] (11~{Z},14~{Z})-icosa-11,14-dienoate
SMILES	C(=CCCCCC)CC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCC)COP(=O)(O)O
Canonical_SMILES	CCCCC/C=CC/C=CCCCCCCCCCC(=O)O[C@@H](COP(=O)(O)O)COC(=O)CCCCCCC/C=CCCCC
InChI	1/C37H67O8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-37(39)45-35(34-44-46(40,41)42)33-43-36(38)31-29-27-25-23-21-14-12-10-8-6-4-2/h10-13,16-17,35H,3-9,14-15,18-34H2,1-2H3,(H2,40,41,42)/f/h40-41H
InChI_3D	1S/C37H67O8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-37(39)45-35(34-44-46(40,41)42)33-43-36(38)31-29-27-25-23-21-14-12-10-8-6-4-2/h10-13,16-17,35H,3-9,14-15,18-34H2,1-2H3,(H2,40,41,42)/b12-10-,13-11-,17-16-/t35-/m1/s1
AuxInfo	1/1/N:10,9,19,18,26,22,20,14,12,5,3,6,1,15,11,2,4,13,21,27,23,31,28,34,32,33,29,30,24,25,16,17,35,36,37,7,8,38,39,40,41,42,43,45,44,46/E:(40,41,42)/F:10,9,19,18,26,22,20,14,12,5,3,6,1,15,11,2,4,13,21,27,23,31,28,34,32,33,29,30,24,25,16,17,35,36,37,7,8,38,39,41,42,40,43,45,44,46/E:(40,41)/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;s1s2;s3;s4;s5;s6;s7;s8;s9;s10;s12;s13;s14s18;s15;s16;s17;s19s20;s21;s23;s24;s25;s27;s28s29;s30;s31s33;;;s35s36;d7;d8;;;;s7s35;s8s37;s36;d40s41s42s45;s1;s2;s3;s4;s5;s6;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s41;s42;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;11,12.7321,0;11.866,12.2321,0;11.866,4.2321,0;9.5,2.5981,0;11,16.7321,0;2,-5.1962,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;11,13.7321,0;11.866,11.2321,0;11.866,5.2321,0;8.5,2.5981,0;11,15.7321,0;1.5,-4.3301,0;.5,-2.5981,0;1.5,2.5981,0;11,14.7321,0;11.866,10.2321,0;11.866,6.2321,0;7.5,2.5981,0;1,-3.4641,0;2.5,2.5981,0;11.866,9.2321,0;11.866,7.2321,0;6.5,2.5981,0;3.5,2.5981,0;11.866,8.2321,0;5.5,2.5981,0;4.5,2.5981,0;11,2.7321,0;11,.7321,0;11,1.7321,0;12.732,3.7321,0;10,3.4641,0;11,-2.2679,0;12,-1.2679,0;10,-1.2679,0;11,3.7321,0;10,1.7321,0;11,-.2679,0;11,-1.2679,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;10.567,12.4821,0;12.299,12.4821,0;11.5,16.7321,0;10.5,16.7321,0;11,17.2321,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;11.5,13.7321,0;10.5,13.7321,0;11.366,11.2321,0;12.366,11.2321,0;12.366,5.2321,0;11.366,5.2321,0;8.5,3.0981,0;8.5,2.0981,0;10.5,15.7321,0;11.5,15.7321,0;1.933,-4.0801,0;1.067,-4.5801,0;.067,-2.8481,0;.933,-2.3481,0;1.5,2.0981,0;1.5,3.0981,0;11.5,14.7321,0;10.5,14.7321,0;11.366,10.2321,0;12.366,10.2321,0;12.366,6.2321,0;11.366,6.2321,0;7.5,3.0981,0;7.5,2.0981,0;1.433,-3.2141,0;.567,-3.7141,0;2.5,2.0981,0;2.5,3.0981,0;11.366,9.2321,0;12.366,9.2321,0;12.366,7.2321,0;11.366,7.2321,0;6.5,3.0981,0;6.5,2.0981,0;3.5,2.0981,0;3.5,3.0981,0;11.366,8.2321,0;12.366,8.2321,0;5.5,3.0981,0;5.5,2.0981,0;4.5,2.0981,0;4.5,3.0981,0;11.5,2.7321,0;10.5,2.7321,0;10.5,.7321,0;11.5,.7321,0;11.5,1.7321,0;12.25,-1.701,0;9.75,-.8349,0;
Duplicates	ChEBI187346
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187346.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187346.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187346.sdf